10-[6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-7-pyridin-2-ylbenzo[c]carbazole

C43H35BN4O2 — CID 140797012

About 10-[6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-7-pyridin-2-ylbenzo[c]carbazole

10-[6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-7-pyridin-2-ylbenzo[c]carbazole (PubChem CID 140797012) has the molecular formula C43H35BN4O2 and a molecular weight of 650.59 g/mol. Its IUPAC name is 10-[6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-7-pyridin-2-ylbenzo[c]carbazole.

Molecular Properties

• Compound Name: 10-[6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-7-pyridin-2-ylbenzo[c]carbazole
• PubChem CID: 140797012
• Molecular Formula: C43H35BN4O2
• Molecular Weight: 650.59 g/mol
• Exact Mass: 650.29
• IUPAC Name: 10-[6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-7-pyridin-2-ylbenzo[c]carbazole
• SMILES: CC1(C)OB(c2ccc(-c3nc(-c4ccccc4)cc(-c4ccc5c(c4)c4c6ccccc6ccc4n5-c4ccccn4)n3)cc2)OC1(C)C
• InChI: InChI=1S/C43H35BN4O2/c1-42(2)43(3,4)50-44(49-42)32-21-17-30(18-22-32)41-46-35(29-13-6-5-7-14-29)27-36(47-41)31-20-23-37-34(26-31)40-33-15-9-8-12-28(33)19-24-38(40)48(37)39-16-10-11-25-45-39/h5-27H,1-4H3
• InChIKey: GNKPTMIOGWNTMP-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 62.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.59
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-7-pyridin-2-ylbenzo[c]carbazole?

The IUPAC name of 10-[6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-7-pyridin-2-ylbenzo[c]carbazole (CID 140797012) is 10-[6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-7-pyridin-2-ylbenzo[c]carbazole.

What is the SMILES notation for 10-[6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-7-pyridin-2-ylbenzo[c]carbazole?

The canonical SMILES for 10-[6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-7-pyridin-2-ylbenzo[c]carbazole is CC1(C)OB(c2ccc(-c3nc(-c4ccccc4)cc(-c4ccc5c(c4)c4c6ccccc6ccc4n5-c4ccccn4)n3)cc2)OC1(C)C.

What is the InChIKey of 10-[6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-7-pyridin-2-ylbenzo[c]carbazole?

The InChIKey is GNKPTMIOGWNTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35BN4O2/c1-42(2)43(3,4)50-44(49-42)32-21-17-30(18-22-32)41-46-35(29-13-6-5-7-14-29)27-36(47-41)31-20-23-37-34(26-31)40-33-15-9-8-12-28(33)19-24-38(40)48(37)39-16-10-11-25-45-39/h5-27H,1-4H3.

What are the key properties of 10-[6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-7-pyridin-2-ylbenzo[c]carbazole?

10-[6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-7-pyridin-2-ylbenzo[c]carbazole has a molecular weight of 650.59 g/mol, XLogP of 9.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-4-yl]-7-pyridin-2-ylbenzo[c]carbazole is sourced from PubChem (CID 140797012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).